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CAS Number: 274-55-5
SMILES : c1ccc2ccnc2n1
CHEM : 7-Azaindole
MOL FOR: C7 H6 N2
MOL WT : 118.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.03
Log Kow (Exper. database match) = 1.82
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00289 (Modified Grain method)
VP (Pa, 25 deg C) : 0.385 (Modified Grain method)
MP (exp database): 105-107 deg C
Subcooled liquid VP: 0.0175 mm Hg (25 deg C, Mod-Grain method)
: 2.33 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2845
log Kow used: 1.82 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0338e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-009 atm-m3/mole (1.17E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.579E-007 atm-m3/mole (1.600E-002 Pa-m3/mole)
VP: 0.00289 mm Hg (source: MPBPVP)
WS: 2.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (exp database)
Log Kaw used: -7.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4018
Biowin6 (MITI Non-Linear Model): 0.4294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3589
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.33 Pa (0.0175 mm Hg)
Log Koa (Koawin est ): 9.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-006
Octanol/air (Koa) model: 0.000342
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.64E-005
Mackay model : 0.000103
Octanol/air (Koa) model: 0.0266
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.0000 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.833 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.46E-005 (Junge-Pankow, Mackay avg)
0.0266 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 37.95 L/kg (Kow method)
Log Koc: 1.579 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.868 (BCF = 7.376 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5266 days (HL = 0.2974 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.851 (BCF = 7.093)
Log BAF Arnot-Gobas method (upper trophic) = 0.851 (BAF = 7.093)
log Kow used: 1.82 (expkow database)
Volatilization from Water:
Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.486E+005 hours (2.286E+004 days)
Half-Life from Model Lake : 5.985E+006 hours (2.494E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0181 1.67 1000
Water 17.3 360 1000
Soil 82.2 720 1000
Sediment 0.529 3.24e+003 0
Persistence Time: 728 hr